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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrCu3Pd2 by Materials Project

PrCu3Pd2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six equivalent Pd and ten Cu atoms. There are four shorter (3.02 Å) and two longer (3.03 Å) Pr–Pd bond lengths. There are a spread of Pr–Cu bond distances ranging from 3.06–3.27 Å. Pd is bonded to three equivalent Pr, two equivalent Pd, and seven Cu atoms to form a mixture of distorted corner, edge, and face-sharing PdPr3Cu7Pd2 cuboctahedra. There are one shorter (2.72 Å) and one longer (2.76 Å) Pd–Pd bond lengths. There are a spread of Pd–Cu bond distances ranging from 2.58–3.11 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr, four equivalent Pd, and five Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.18 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Pr, six equivalent Pd, and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCu4Pd by Materials Project

PrCu4Pd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a distorted hexagonal planar geometry to three equivalent Pd and fifteen Cu atoms. All Pr–Pd bond lengths are 2.99 Å. There are three shorter (2.99 Å) and twelve longer (3.35 Å) Pr–Cu bond lengths. Pd is bonded to three equivalent Pr and nine Cu atoms to form distorted PdPr3Cu9 cuboctahedra that share corners with twenty-one CuPr3Cu6Pd3 cuboctahedra, edges with six equivalent PdPr3Cu9 cuboctahedra, faces with two equivalent PdPr3Cu9 cuboctahedra, and faces with twenty-one CuPr3Cu6Pd3 cuboctahedra. There are six shorter (2.61 Å) and three longer (2.99 Å) Pd–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Pr, three equivalent Pd, and six equivalent Cu atoms to form CuPr3Cu6Pd3 cuboctahedra that share corners with nine equivalent PdPr3Cu9 cuboctahedra, corners with twelve equivalent CuPr4Cu6Pd2 cuboctahedra, edges with six equivalent CuPr3Cu6Pd3 cuboctahedra, faces with three equivalent PdPr3Cu9 cuboctahedra, and faces with twenty CuPr3Cu6Pd3 cuboctahedra. All Cu–Cu bond lengths are 2.57 Å. In the second Cu site, Cu is bonded to four equivalent Pr, two equivalent Pd, and six Cu atoms to form distorted CuPr4Cu6Pd2 cuboctahedra that share corners with four equivalent PdPr3Cu9 cuboctahedra, corners with twenty CuPr3Cu6Pd3 cuboctahedra, edges with ten equivalent CuPr4Cu6Pd2 cuboctahedra, faces with six equivalent PdPr3Cu9 cuboctahedra, and faces with sixteen CuPr3Cu6Pd3 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.65 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗